Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
9-10-2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
KOWWIN (EPIsuite)

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CC[C@H](CC=O)C1(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is currently available for this endpoint from the model developer. Methodology documentation/user guide discussing KOWWIN model performance have been provided.

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR study result
GLP compliance:
no
Other quality assurance:
other: not applicable
Type of method:
other: QSAR approach: KOWWIN results are based on an Atom/Fragment Contribution (AFC) method.
Partition coefficient type:
octanol-water
Analytical method:
other: QSAR
Key result
Type:
log Pow
Partition coefficient:
3.31
Remarks on result:
other: QSAR result
Details on results:
All the functional groups represented in the query chemical are covered by the Atom/Fragment Contribution (AFC) method
Conclusions:
Log n-octanol-water partition coefficient (log Kow) of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 3.31 using KOWWIN v1.68 model integrated into EPISuite.
Executive summary:

KOWWIN v1.68 (integrated into EPISuite) was used to predict the Log n-octanol-water partition coefficient (log Kow) of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde. All the functional groups represented in the query chemical are covered by the Atom/Fragment Contribution (AFC) method applied using KOWWIN v1.68. Log Kow of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 3.31.

Description of key information

Log n-octanol-water partition coefficient (log Kow) of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 3.31 using KOWWIN v1.68 model integrated into EPISuite.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.31

Additional information